Chemoinformaics analysis of CIS-DEHYDROMATRICARIA-ESTER
Molecular Weight | 176.215 | nRot | 2 |
Heavy Atom Molecular Weight | 164.119 | nRig | 4 |
Exact Molecular Weight | 176.084 | nRing | 0 |
Solubility: LogS | -3.084 | nHRing | 0 |
Solubility: LogP | 3.1 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 27.9755 |
nHD | 0 | BPOL | 14.6425 |
QED | 0.362 |
Synth | 3.343 |
Natural Product Likeliness | 2.429 |
NR-PPAR-gamma | 0.8 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.009 |
Pgp-sub | 0 |
HIA | 0.057 |
CACO-2 | -4.082 |
MDCK | 0.0000396 |
BBB | 0.018 |
PPB | 0.993499 |
VDSS | 1.163 |
FU | 0.0183445 |
CYP1A2-inh | 0.984 |
CYP1A2-sub | 0.722 |
CYP2c19-inh | 0.953 |
CYP2c19-sub | 0.788 |
CYP2c9-inh | 0.913 |
CYP2c9-sub | 0.891 |
CYP2d6-inh | 0.758 |
CYP2d6-sub | 0.252 |
CYP3a4-inh | 0.845 |
CYP3a4-sub | 0.21 |
CL | 8.072 |
T12 | 0.639 |
hERG | 0.014 |
Ames | 0.614 |
ROA | 0.784 |
SkinSen | 0.961 |
Carcinogencity | 0.726 |
EI | 0.94 |
Respiratory | 0.932 |
NR-Aromatase | 0.835 |
Antiviral | No |
Prediction | 0.778086 |